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The structure of molten DyF_3-LiF system has been simulated by Monte Carlo method.Theradial distribution functions(RDFs)and the local structure have been obtained.It is concluded that F~- ionsdistribute closely around Dy~(3+) ions.There exist some fissures and holes between F~- ions and Li~+ ions.There are mainly two kinds of ionic types:the complex ions like DyF_n~(3-n) clusters with the central Dy~(3+) ions(the main ionic clusters are octahedral complex ions like DyF_6~(3-))and the“free”Li~+ ions.Moreover,somecomplex ions like DyF_n~(3-n) clusters are connected to one another by flourine-bridge,forming more compli-cated ionic clusters like Dy_m~(3m-n) F_n.By calculating the potential energies of all types of ions,it is concludedthat Li~+ ions have the highest potential energy in the molten system,which are current-carrying ions in theelectrolytic conductance. 相似文献
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The structure of the La-LaCl_3-KCl molten system at 1223K has been investigated by computersimulation using Monte Carlo method.The partial radial distribution functions of some ion pair as well as thepotential and internal energy of the system at 1223K have been calculated.The results implies that about50% of La(Ⅲ)is six coordinated and LaCl_4~(2-) tetrahedron is the predominant configuration for La(Ⅱ).It is also concluded that the distribution of free space in the molten system is not uniform.There exist manyfissures and empty holes in the molten salt. 相似文献
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